19187807
  -OEChem-05092412582D

 46 48  0     0  0  0  0  0  0999 V2000
    3.2601   -0.6271    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466    1.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -1.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -2.8653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    4.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    2.9226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.1819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    1.9045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -1.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -1.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -3.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -3.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -4.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -4.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -5.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    1.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -1.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575   -0.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    2.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    3.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2100    3.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5190    4.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100    5.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -1.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -2.0787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -2.4768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -3.3559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -3.3559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4645    0.1171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -4.9759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -4.9759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -5.7859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9233   -2.0745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7029   -1.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455    1.8397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3724   -1.3187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182   -0.4430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5426   -0.3972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5744    3.1255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1086    4.7697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100    5.7859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 21  2  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  2  0  0  0  0
  5 25  1  0  0  0  0
  5 28  1  0  0  0  0
  6 24  2  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 34  1  0  0  0  0
  8 21  1  0  0  0  0
  8 24  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 28  2  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19187807

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
583

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAAwAAAAAAAAAAAB8AAAHgQQAAAADASh2AIzjYLABEiMAqnS2AKDCIBlKBkIiBHGTMiOJjrktb+HOajuwRN46eeY3+KOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-(furan-2-carbonylcarbamothioylamino)-5-methyl-4-phenyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[[[2-furanyl(oxo)methyl]amino]-sulfanylidenemethyl]amino]-5-methyl-4-phenyl-3-thiophenecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-(furan-2-carbonylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-(furan-2-carbonylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-(furan-2-ylcarbonylcarbamothioylamino)-5-methyl-4-phenyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-furoylthiocarbamoylamino)-5-methyl-4-phenyl-thiophene-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18N2O4S2/c1-3-25-19(24)16-15(13-8-5-4-6-9-13)12(2)28-18(16)22-20(27)21-17(23)14-10-7-11-26-14/h4-11H,3H2,1-2H3,(H2,21,22,23,27)

> <PUBCHEM_IUPAC_INCHIKEY>
CWGZLZMFPIWCEJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
414.07079941

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
414.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=S)NC(=O)C3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=S)NC(=O)C3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.07079941

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  13  8
10  13  8
12  16  8
12  17  8
16  18  8
17  19  8
18  20  8
19  20  8
25  26  8
26  27  8
27  28  8
5  25  8
5  28  8
9  10  8
9  11  8

$$$$